1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone

C25H26FN3O4 — CID 3414568

IUPAC1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)Cn3ccc(-c4ccccc4F)n3)CCO2)cc1C
InChIInChI=1S/C25H26FN3O4/c1-17-13-19(7-8-21(17)18(2)30)33-16-20-14-28(11-12-32-20)25(31)15-29-10-9-24(27-29)22-5-3-4-6-23(22)26/h3-10,13,20H,11-12,14-16H2,1-2H3
InChIKeyVYJVJXOSFFVNDM-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone

1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone (PubChem CID 3414568) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone
PubChem CID3414568
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)Cn3ccc(-c4ccccc4F)n3)CCO2)cc1C
InChIInChI=1S/C25H26FN3O4/c1-17-13-19(7-8-21(17)18(2)30)33-16-20-14-28(11-12-32-20)25(31)15-29-10-9-24(27-29)22-5-3-4-6-23(22)26/h3-10,13,20H,11-12,14-16H2,1-2H3
InChIKeyVYJVJXOSFFVNDM-UHFFFAOYSA-N
XLogP3.51
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-methoxybenzamide
CID 11698617
US11180484, Example 42
CID 139301883
(6-methoxy-2-naphthyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone
CID 16190259
5-[2-(2-Hydroxyethoxy)ethyl]-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 56673496
(3,4-dimethoxyphenyl){1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}methanone
CID 16189009
2-(4-Fluorophenoxy)-N-{2-[2-(3-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}acetamide
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(3-isopropoxyphenyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methanone
CID 16191924
{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone
CID 24790073
N-[(1,3-dimethyl-4-pyrazolyl)methyl]-N-methyl-4-[[1-(2-pyridinylmethyl)-4-piperidinyl]oxy]benzamide
CID 24794269
N-ethyl-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
CID 24816958
ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone (CID 3414568) is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone is CC(=O)c1ccc(OCC2CN(C(=O)Cn3ccc(-c4ccccc4F)n3)CCO2)cc1C.
What is the InChIKey of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone?
The InChIKey is VYJVJXOSFFVNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-17-13-19(7-8-21(17)18(2)30)33-16-20-14-28(11-12-32-20)25(31)15-29-10-9-24(27-29)22-5-3-4-6-23(22)26/h3-10,13,20H,11-12,14-16H2,1-2H3.
What are the key properties of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone?
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone has a molecular weight of 451.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-[3-(2-fluorophenyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 3414568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).